4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid

C18H13NO5 — CID 134155841

IUPAC4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid
SMILESCc1cc(=O)oc2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc12
InChIInChI=1S/C18H13NO5/c1-10-8-16(20)24-15-9-13(6-7-14(10)15)19-17(21)11-2-4-12(5-3-11)18(22)23/h2-9H,1H3,(H,19,21)(H,22,23)
InChIKeyUUVLQUNWKUATEW-UHFFFAOYSA-N
MW323.30 g/mol
LogP3.05
Rot. Bonds3

About 4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid

4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid (PubChem CID 134155841) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is 4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid
PubChem CID134155841
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Name4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid
SMILESCc1cc(=O)oc2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc12
InChIInChI=1S/C18H13NO5/c1-10-8-16(20)24-15-9-13(6-7-14(10)15)19-17(21)11-2-4-12(5-3-11)18(22)23/h2-9H,1H3,(H,19,21)(H,22,23)
InChIKeyUUVLQUNWKUATEW-UHFFFAOYSA-N
XLogP3.05
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide
CID 2675719
N-(4-methyl-2-oxochromen-7-yl)pyridine-4-carboxamide
CID 18170333
1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea
CID 110749119
N-(4-ethylphenyl)-4-(4-methyl-2-oxochromen-7-yl)benzamide
CID 154700876
N-(4-methyl-2-oxochromen-7-yl)furan-2-carboxamide
CID 8840067
N-(4-methyl-2-oxochromen-7-yl)-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 134150768
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
6-(ethylcarbamoylamino)-N-(4-methyl-2-oxochromen-7-yl)pyridine-3-carboxamide
CID 122197325
N-(4-methyl-2-oxochromen-7-yl)-1H-indole-2-carboxamide
CID 134153428
N-(4-methyl-2-oxochromen-7-yl)cyclopropanecarboxamide
CID 26878502
azanide;butanedioic acid;dichloroplatinum(2+);(4-methyl-2-oxochromen-7-yl)carbamic acid
CID 170653162
N-(4-methyl-2-oxochromen-7-yl)-3-[methyl(phenyl)sulfamoyl]benzamide
CID 4795541

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid?
The IUPAC name of 4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid (CID 134155841) is 4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid is Cc1cc(=O)oc2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc12.
What is the InChIKey of 4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid?
The InChIKey is UUVLQUNWKUATEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5/c1-10-8-16(20)24-15-9-13(6-7-14(10)15)19-17(21)11-2-4-12(5-3-11)18(22)23/h2-9H,1H3,(H,19,21)(H,22,23).
What are the key properties of 4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid?
4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid has a molecular weight of 323.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 134155841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).